REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kb6_1_A DATA FIRST_RESID 21 DATA SEQUENCE PRICGVCGDR ATGFHFNAMT CEGCKGFFRR SMKRKALFTC PFNGDCRITK DATA SEQUENCE DNRRHCQACR LKRCVDIGMM KEFILTDEEV QRKREMILKR KEEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.268 177.300 -0.053 0.000 1.155 21 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 21 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 22 R N 2.080 122.553 120.500 -0.045 0.000 4.039 22 R HA 0.061 4.402 4.340 0.002 0.000 0.202 22 R C 0.789 177.056 176.300 -0.055 0.000 2.247 22 R CA 0.451 56.517 56.100 -0.056 0.000 1.822 22 R CB -0.331 29.950 30.300 -0.031 0.000 1.059 22 R HN 0.552 nan 8.270 nan 0.000 0.610 23 I N -1.675 118.856 120.570 -0.064 0.000 2.433 23 I HA 0.131 4.303 4.170 0.002 0.000 0.292 23 I C 0.026 176.101 176.117 -0.069 0.000 1.001 23 I CA -0.764 60.504 61.300 -0.054 0.000 1.119 23 I CB 1.686 39.662 38.000 -0.041 0.000 1.289 23 I HN 0.012 nan 8.210 nan 0.000 0.438 24 C N 6.594 125.859 119.300 -0.058 0.000 2.590 24 C HA 0.236 4.697 4.460 0.002 0.000 0.411 24 C C 1.898 176.854 174.990 -0.057 0.000 1.420 24 C CA 0.649 59.632 59.018 -0.059 0.000 1.643 24 C CB -0.496 27.220 27.740 -0.041 0.000 2.528 24 C HN 1.052 nan 8.230 nan 0.000 0.606 25 G N 4.339 113.100 108.800 -0.065 0.000 2.776 25 G HA2 0.086 4.047 3.960 0.002 0.000 0.209 25 G HA3 0.086 4.047 3.960 0.002 0.000 0.209 25 G C 0.992 175.869 174.900 -0.037 0.000 1.145 25 G CA 0.982 46.051 45.100 -0.051 0.000 0.791 25 G HN 0.740 nan 8.290 nan 0.000 0.530 26 V N -0.045 119.846 119.914 -0.037 0.000 2.721 26 V HA -0.029 4.093 4.120 0.002 0.000 0.236 26 V C 2.621 178.687 176.094 -0.048 0.000 1.116 26 V CA 1.489 63.768 62.300 -0.035 0.000 1.148 26 V CB 0.234 32.042 31.823 -0.025 0.000 0.886 26 V HN 0.596 nan 8.190 nan 0.000 0.490 27 C N -0.591 118.677 119.300 -0.053 0.000 3.230 27 C HA 0.677 5.138 4.460 0.002 0.000 0.300 27 C C 1.932 176.893 174.990 -0.049 0.000 1.292 27 C CA 0.120 59.102 59.018 -0.060 0.000 1.707 27 C CB 0.146 27.841 27.740 -0.075 0.000 2.181 27 C HN 0.944 nan 8.230 nan 0.000 0.655 28 G N 1.114 109.888 108.800 -0.043 0.000 2.199 28 G HA2 -0.221 3.740 3.960 0.002 0.000 0.254 28 G HA3 -0.221 3.740 3.960 0.002 0.000 0.254 28 G C -0.079 174.799 174.900 -0.036 0.000 0.982 28 G CA 0.572 45.649 45.100 -0.038 0.000 0.632 28 G HN 0.654 nan 8.290 nan 0.000 0.529 29 D N 0.190 120.567 120.400 -0.037 0.000 2.312 29 D HA 0.202 4.843 4.640 0.002 0.000 0.244 29 D C 0.896 177.179 176.300 -0.030 0.000 1.328 29 D CA -0.352 53.629 54.000 -0.032 0.000 0.965 29 D CB 0.240 41.020 40.800 -0.033 0.000 1.140 29 D HN 0.193 nan 8.370 nan 0.000 0.523 30 R N 0.241 120.727 120.500 -0.024 0.000 2.316 30 R HA 0.338 4.680 4.340 0.002 0.000 0.314 30 R C -0.970 175.317 176.300 -0.021 0.000 1.069 30 R CA -0.352 55.735 56.100 -0.022 0.000 0.959 30 R CB 0.047 30.337 30.300 -0.016 0.000 0.987 30 R HN 0.370 nan 8.270 nan 0.000 0.446 31 A N 3.203 126.007 122.820 -0.028 0.000 2.366 31 A HA 0.151 4.472 4.320 0.002 0.000 0.272 31 A C 1.221 178.805 177.584 -0.001 0.000 1.135 31 A CA -0.143 51.879 52.037 -0.025 0.000 0.804 31 A CB 0.401 19.361 19.000 -0.066 0.000 1.064 31 A HN 0.828 nan 8.150 nan 0.000 0.499 32 T N -0.144 114.436 114.554 0.044 0.000 3.107 32 T HA 0.493 4.844 4.350 0.002 0.000 0.249 32 T C 0.893 175.657 174.700 0.107 0.000 1.096 32 T CA 0.795 62.945 62.100 0.083 0.000 1.012 32 T CB -0.346 68.587 68.868 0.109 0.000 0.977 32 T HN 2.257 nan 8.240 nan 0.000 0.527 33 G N 0.473 109.306 108.800 0.056 0.000 2.320 33 G HA2 0.294 4.255 3.960 0.002 0.000 0.274 33 G HA3 0.294 4.255 3.960 0.002 0.000 0.274 33 G C -1.589 173.173 174.900 -0.231 0.000 1.324 33 G CA -1.202 43.858 45.100 -0.066 0.000 0.957 33 G HN 0.190 nan 8.290 nan 0.000 0.481 34 F N 1.716 121.475 119.950 -0.318 0.000 2.396 34 F HA 0.630 5.159 4.527 0.003 0.000 0.343 34 F C 0.691 176.054 175.800 -0.729 0.000 1.104 34 F CA 0.111 57.916 58.000 -0.324 0.000 1.161 34 F CB 1.367 40.226 39.000 -0.236 0.000 1.146 34 F HN 0.249 nan 8.300 nan 0.000 0.522 35 H N 4.435 123.521 119.070 0.027 0.000 2.934 35 H HA 0.212 4.769 4.556 0.002 0.000 0.340 35 H C -0.386 174.914 175.328 -0.047 0.000 1.008 35 H CA -1.158 54.781 56.048 -0.180 0.000 1.317 35 H CB 1.084 30.766 29.762 -0.134 0.000 1.670 35 H HN 0.633 nan 8.280 nan 0.000 0.516 36 F N 1.041 121.122 119.950 0.217 0.000 3.100 36 F HA -0.338 4.190 4.527 0.001 0.000 0.283 36 F C 1.120 177.143 175.800 0.372 0.000 0.900 36 F CA 1.097 59.297 58.000 0.334 0.000 1.010 36 F CB -2.069 37.147 39.000 0.360 0.000 1.029 36 F HN 0.752 nan 8.300 nan 0.000 0.637 37 N N -1.628 117.274 118.700 0.336 0.000 2.994 37 N HA 0.003 4.744 4.740 0.002 0.000 0.246 37 N C -0.437 175.317 175.510 0.406 0.000 1.061 37 N CA 1.017 54.291 53.050 0.375 0.000 0.845 37 N CB -1.117 37.711 38.487 0.567 0.000 1.119 37 N HN 1.195 nan 8.380 nan 0.000 0.551 38 A N -0.266 122.765 122.820 0.351 0.000 2.566 38 A HA 0.653 4.974 4.320 0.002 0.000 0.297 38 A C -0.342 177.107 177.584 -0.225 0.000 1.059 38 A CA -0.510 51.602 52.037 0.125 0.000 0.691 38 A CB 0.897 19.930 19.000 0.056 0.000 1.282 38 A HN 0.234 nan 8.150 nan 0.000 0.401 39 M N 2.879 122.097 119.600 -0.638 0.000 2.685 39 M HA 0.338 4.820 4.480 0.002 0.000 0.344 39 M C 0.471 176.635 176.300 -0.226 0.000 1.754 39 M CA 0.916 55.834 55.300 -0.636 0.000 1.263 39 M CB -1.026 31.213 32.600 -0.603 0.000 2.042 39 M HN 1.010 nan 8.290 nan 0.000 0.459 40 T N 1.969 116.483 114.554 -0.066 0.000 2.838 40 T HA 0.780 5.132 4.350 0.002 0.000 0.292 40 T C 0.033 174.757 174.700 0.040 0.000 1.113 40 T CA -0.790 61.319 62.100 0.015 0.000 1.008 40 T CB 0.723 69.633 68.868 0.071 0.000 1.259 40 T HN 0.849 nan 8.240 nan 0.000 0.520 41 C N 0.403 119.701 119.300 -0.003 0.000 2.347 41 C HA 0.653 5.114 4.460 0.002 0.000 0.366 41 C C 1.896 176.844 174.990 -0.070 0.000 1.241 41 C CA -0.600 58.404 59.018 -0.025 0.000 2.360 41 C CB 0.308 28.034 27.740 -0.024 0.000 2.290 41 C HN 0.920 nan 8.230 nan 0.000 0.587 42 E N 1.024 121.178 120.200 -0.078 0.000 2.110 42 E HA -0.038 4.313 4.350 0.002 0.000 0.193 42 E C 2.250 178.830 176.600 -0.033 0.000 0.988 42 E CA 1.913 58.250 56.400 -0.105 0.000 0.804 42 E CB -0.830 28.833 29.700 -0.062 0.000 0.745 42 E HN 1.021 nan 8.360 nan 0.000 0.458 43 G N 0.327 109.126 108.800 -0.002 0.000 2.422 43 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 43 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 43 G C 1.795 176.760 174.900 0.108 0.000 1.146 43 G CA 0.957 46.081 45.100 0.041 0.000 0.769 43 G HN 0.311 nan 8.290 nan 0.000 0.547 44 C N 0.337 119.689 119.300 0.087 0.000 2.495 44 C HA 0.171 4.632 4.460 0.002 0.000 0.275 44 C C 2.696 177.865 174.990 0.300 0.000 1.392 44 C CA 0.662 59.789 59.018 0.181 0.000 1.766 44 C CB -0.332 27.462 27.740 0.090 0.000 1.933 44 C HN 0.668 nan 8.230 nan 0.000 0.519 45 K N 1.760 122.281 120.400 0.201 0.000 2.001 45 K HA -0.064 4.257 4.320 0.002 0.000 0.208 45 K C 2.142 178.985 176.600 0.404 0.000 1.048 45 K CA 2.068 58.564 56.287 0.349 0.000 0.932 45 K CB -0.763 31.726 32.500 -0.018 0.000 0.715 45 K HN 0.371 nan 8.250 nan 0.000 0.437 46 G N 0.998 109.939 108.800 0.234 0.000 2.459 46 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 46 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 46 G C 1.376 176.400 174.900 0.206 0.000 1.183 46 G CA 0.864 46.081 45.100 0.194 0.000 0.776 46 G HN 0.440 nan 8.290 nan 0.000 0.552 47 F N 0.843 120.867 119.950 0.122 0.000 2.069 47 F HA -0.080 4.448 4.527 0.002 0.000 0.298 47 F C 2.194 178.089 175.800 0.158 0.000 1.113 47 F CA 1.871 59.943 58.000 0.120 0.000 1.214 47 F CB -0.471 38.590 39.000 0.102 0.000 0.978 47 F HN 0.137 nan 8.300 nan 0.000 0.474 48 F N 1.219 121.233 119.950 0.106 0.000 2.171 48 F HA -0.152 4.376 4.527 0.002 0.000 0.300 48 F C 2.660 178.319 175.800 -0.235 0.000 1.090 48 F CA 2.125 60.095 58.000 -0.050 0.000 1.293 48 F CB -0.634 38.433 39.000 0.111 0.000 1.013 48 F HN -0.031 nan 8.300 nan 0.000 0.486 49 R N 0.253 120.598 120.500 -0.258 0.000 2.062 49 R HA -0.151 4.190 4.340 0.002 0.000 0.231 49 R C 2.621 178.697 176.300 -0.374 0.000 1.136 49 R CA 1.556 57.388 56.100 -0.448 0.000 0.948 49 R CB -0.482 29.766 30.300 -0.087 0.000 0.845 49 R HN 0.246 nan 8.270 nan 0.000 0.430 50 R N -0.032 120.328 120.500 -0.234 0.000 2.105 50 R HA -0.091 4.250 4.340 0.002 0.000 0.239 50 R C 2.088 178.213 176.300 -0.291 0.000 1.135 50 R CA 2.016 57.994 56.100 -0.203 0.000 0.967 50 R CB -0.120 30.108 30.300 -0.120 0.000 0.861 50 R HN 0.221 nan 8.270 nan 0.000 0.442 51 S N 0.242 115.688 115.700 -0.424 0.000 2.368 51 S HA -0.111 4.360 4.470 0.002 0.000 0.224 51 S C 1.838 176.195 174.600 -0.405 0.000 1.029 51 S CA 1.175 59.122 58.200 -0.422 0.000 0.988 51 S CB -0.066 62.817 63.200 -0.529 0.000 0.838 51 S HN 0.254 nan 8.310 nan 0.000 0.462 52 M N 1.493 120.778 119.600 -0.526 0.000 2.175 52 M HA 0.026 4.508 4.480 0.002 0.000 0.264 52 M C 1.786 177.891 176.300 -0.326 0.000 1.063 52 M CA 1.350 56.364 55.300 -0.477 0.000 1.119 52 M CB -1.141 31.032 32.600 -0.711 0.000 1.377 52 M HN 0.227 nan 8.290 nan 0.000 0.415 53 K N 0.264 120.484 120.400 -0.299 0.000 1.964 53 K HA -0.074 4.247 4.320 0.002 0.000 0.218 53 K C 1.624 178.118 176.600 -0.177 0.000 1.043 53 K CA 1.122 57.289 56.287 -0.200 0.000 0.966 53 K CB -0.353 32.052 32.500 -0.159 0.000 0.739 53 K HN 0.249 nan 8.250 nan 0.000 0.443 54 R N 2.121 122.516 120.500 -0.174 0.000 2.446 54 R HA -0.071 4.270 4.340 0.002 0.000 0.209 54 R C -0.429 175.757 176.300 -0.190 0.000 1.175 54 R CA 0.439 56.443 56.100 -0.160 0.000 1.154 54 R CB -0.658 29.551 30.300 -0.152 0.000 0.824 54 R HN 0.265 nan 8.270 nan 0.000 0.485 55 K N 0.287 120.566 120.400 -0.202 0.000 3.903 55 K HA -0.219 4.102 4.320 0.002 0.000 0.275 55 K C -0.215 176.232 176.600 -0.255 0.000 0.825 55 K CA 0.462 56.627 56.287 -0.204 0.000 0.684 55 K CB -1.177 31.233 32.500 -0.149 0.000 1.707 55 K HN 0.354 nan 8.250 nan 0.000 0.435 56 A N 1.919 124.515 122.820 -0.374 0.000 2.363 56 A HA 0.426 4.747 4.320 0.002 0.000 0.270 56 A C 0.213 177.417 177.584 -0.634 0.000 1.121 56 A CA -0.482 51.200 52.037 -0.592 0.000 0.800 56 A CB 0.521 18.943 19.000 -0.964 0.000 1.052 56 A HN 0.469 nan 8.150 nan 0.000 0.493 57 L N 2.918 123.830 121.223 -0.519 0.000 2.262 57 L HA 0.471 4.812 4.340 0.002 0.000 0.288 57 L C -1.257 175.463 176.870 -0.249 0.000 1.035 57 L CA -0.225 54.440 54.840 -0.292 0.000 0.820 57 L CB 0.616 42.587 42.059 -0.146 0.000 1.204 57 L HN 0.653 nan 8.230 nan 0.000 0.424 58 F N 1.000 120.965 119.950 0.026 0.000 2.507 58 F HA 0.636 5.164 4.527 0.002 0.000 0.327 58 F C 0.568 176.393 175.800 0.041 0.000 1.068 58 F CA -0.832 57.197 58.000 0.047 0.000 0.965 58 F CB 2.299 41.353 39.000 0.091 0.000 1.192 58 F HN 0.280 nan 8.300 nan 0.000 0.476 59 T N -1.154 113.549 114.554 0.249 0.000 2.916 59 T HA 0.363 4.714 4.350 0.002 0.000 0.298 59 T C -1.019 173.732 174.700 0.084 0.000 1.031 59 T CA -0.789 61.389 62.100 0.130 0.000 0.993 59 T CB 1.028 69.943 68.868 0.079 0.000 1.045 59 T HN 0.808 nan 8.240 nan 0.000 0.454 60 C N 6.509 125.851 119.300 0.070 0.000 2.629 60 C HA 0.483 4.944 4.460 0.002 0.000 0.410 60 C C -0.594 174.383 174.990 -0.022 0.000 1.339 60 C CA -1.292 57.760 59.018 0.057 0.000 1.810 60 C CB 0.024 27.823 27.740 0.098 0.000 2.549 60 C HN 0.810 nan 8.230 nan 0.000 0.589 61 P HA 0.144 nan 4.420 nan 0.000 0.257 61 P C 0.080 177.044 177.300 -0.560 0.000 1.325 61 P CA 0.608 63.490 63.100 -0.363 0.000 0.850 61 P CB 0.091 31.486 31.700 -0.508 0.000 1.324 62 F N 0.316 120.268 119.950 0.004 0.000 2.041 62 F HA 0.324 4.852 4.527 0.002 0.000 0.209 62 F C 1.730 177.532 175.800 0.004 0.000 1.271 62 F CA -0.143 57.856 58.000 -0.001 0.000 1.276 62 F CB -0.532 38.464 39.000 -0.007 0.000 1.887 62 F HN -0.285 nan 8.300 nan 0.000 0.164 63 N N -0.595 118.252 118.700 0.245 0.000 2.159 63 N HA 0.199 4.940 4.740 0.002 0.000 0.217 63 N C 0.601 176.166 175.510 0.092 0.000 1.223 63 N CA 0.860 53.984 53.050 0.123 0.000 0.896 63 N CB 1.430 39.967 38.487 0.084 0.000 1.064 63 N HN 0.632 nan 8.380 nan 0.000 0.518 64 G N 2.906 111.772 108.800 0.110 0.000 2.272 64 G HA2 -0.233 3.728 3.960 0.002 0.000 0.280 64 G HA3 -0.233 3.728 3.960 0.002 0.000 0.280 64 G C -0.486 174.450 174.900 0.060 0.000 1.067 64 G CA 0.659 45.808 45.100 0.082 0.000 0.902 64 G HN 0.513 nan 8.290 nan 0.000 0.500 65 D N -1.921 118.510 120.400 0.052 0.000 3.484 65 D HA 0.153 4.794 4.640 0.002 0.000 0.315 65 D C 0.503 176.806 176.300 0.005 0.000 1.516 65 D CA -0.232 53.784 54.000 0.026 0.000 0.755 65 D CB -1.084 39.728 40.800 0.019 0.000 1.306 65 D HN 0.274 nan 8.370 nan 0.000 0.615 66 C N 0.852 120.158 119.300 0.010 0.000 2.676 66 C HA 0.385 4.846 4.460 0.002 0.000 0.416 66 C C 0.926 175.895 174.990 -0.035 0.000 1.299 66 C CA -0.448 58.553 59.018 -0.027 0.000 2.048 66 C CB -0.181 27.557 27.740 -0.004 0.000 2.713 66 C HN 0.208 nan 8.230 nan 0.000 0.624 67 R N 2.565 123.031 120.500 -0.056 0.000 2.204 67 R HA 0.387 4.729 4.340 0.002 0.000 0.341 67 R C -0.373 175.895 176.300 -0.053 0.000 1.035 67 R CA -0.342 55.729 56.100 -0.048 0.000 0.887 67 R CB 0.315 30.584 30.300 -0.052 0.000 1.114 67 R HN 0.538 nan 8.270 nan 0.000 0.473 68 I N 2.872 123.412 120.570 -0.050 0.000 2.529 68 I HA 0.142 4.313 4.170 0.002 0.000 0.284 68 I C 1.049 177.131 176.117 -0.058 0.000 1.082 68 I CA 0.113 61.376 61.300 -0.063 0.000 1.406 68 I CB 0.613 38.567 38.000 -0.077 0.000 1.405 68 I HN 0.622 nan 8.210 nan 0.000 0.548 69 T N 1.887 116.404 114.554 -0.060 0.000 2.883 69 T HA 0.314 4.665 4.350 0.002 0.000 0.296 69 T C 0.713 175.379 174.700 -0.057 0.000 1.117 69 T CA -0.884 61.185 62.100 -0.052 0.000 1.006 69 T CB 2.358 71.201 68.868 -0.043 0.000 1.191 69 T HN 0.509 nan 8.240 nan 0.000 0.508 70 K N 0.395 120.766 120.400 -0.048 0.000 2.286 70 K HA -0.141 4.180 4.320 0.002 0.000 0.203 70 K C 0.314 176.886 176.600 -0.048 0.000 1.045 70 K CA 1.893 58.151 56.287 -0.048 0.000 0.935 70 K CB -0.570 31.907 32.500 -0.037 0.000 0.737 70 K HN 0.739 nan 8.250 nan 0.000 0.460 71 D N -0.748 119.628 120.400 -0.039 0.000 2.398 71 D HA -0.025 4.616 4.640 0.002 0.000 0.210 71 D C 0.997 177.284 176.300 -0.022 0.000 1.094 71 D CA 0.087 54.069 54.000 -0.030 0.000 0.839 71 D CB 0.286 41.076 40.800 -0.016 0.000 0.963 71 D HN 0.312 nan 8.370 nan 0.000 0.506 72 N N 0.466 119.147 118.700 -0.031 0.000 2.257 72 N HA -0.066 4.676 4.740 0.002 0.000 0.200 72 N C 1.471 176.949 175.510 -0.053 0.000 1.163 72 N CA 0.005 53.053 53.050 -0.002 0.000 0.891 72 N CB -0.179 38.312 38.487 0.006 0.000 1.067 72 N HN 0.084 nan 8.380 nan 0.000 0.497 73 R N 0.948 121.384 120.500 -0.107 0.000 2.140 73 R HA -0.139 4.202 4.340 0.002 0.000 0.250 73 R C 2.023 178.180 176.300 -0.238 0.000 1.150 73 R CA 1.523 57.514 56.100 -0.183 0.000 0.966 73 R CB -0.720 29.460 30.300 -0.200 0.000 0.869 73 R HN 0.104 nan 8.270 nan 0.000 0.445 74 R N -0.354 120.005 120.500 -0.236 0.000 2.133 74 R HA -0.163 4.178 4.340 0.002 0.000 0.247 74 R C 2.231 178.336 176.300 -0.325 0.000 1.151 74 R CA 1.985 57.907 56.100 -0.296 0.000 0.971 74 R CB -0.187 29.892 30.300 -0.368 0.000 0.866 74 R HN 0.499 nan 8.270 nan 0.000 0.447 75 H N -1.714 117.317 119.070 -0.064 0.000 2.329 75 H HA 0.023 4.580 4.556 0.002 0.000 0.306 75 H C 0.301 175.604 175.328 -0.042 0.000 1.062 75 H CA 0.741 56.773 56.048 -0.027 0.000 1.364 75 H CB -0.425 29.356 29.762 0.033 0.000 1.409 75 H HN 0.153 nan 8.280 nan 0.000 0.519 76 C N 3.339 122.677 119.300 0.063 0.000 2.200 76 C HA 0.180 4.641 4.460 0.002 0.000 0.328 76 C C 1.700 176.592 174.990 -0.164 0.000 1.148 76 C CA -0.476 58.549 59.018 0.011 0.000 1.624 76 C CB -0.888 26.907 27.740 0.092 0.000 2.167 76 C HN 0.489 nan 8.230 nan 0.000 0.484 77 Q N 3.581 123.209 119.800 -0.287 0.000 2.083 77 Q HA -0.067 4.274 4.340 0.002 0.000 0.198 77 Q C 2.378 178.112 176.000 -0.443 0.000 0.969 77 Q CA 1.555 57.008 55.803 -0.583 0.000 0.838 77 Q CB -0.074 27.949 28.738 -1.190 0.000 0.900 77 Q HN 0.934 nan 8.270 nan 0.000 0.436 78 A N 0.949 123.628 122.820 -0.235 0.000 1.869 78 A HA -0.269 4.052 4.320 0.002 0.000 0.218 78 A C 2.370 180.004 177.584 0.084 0.000 1.203 78 A CA 1.778 53.859 52.037 0.074 0.000 0.638 78 A CB -1.255 17.817 19.000 0.119 0.000 0.831 78 A HN 0.524 nan 8.150 nan 0.000 0.450 79 C N -1.594 117.724 119.300 0.030 0.000 2.446 79 C HA -0.010 4.452 4.460 0.002 0.000 0.277 79 C C 2.836 177.830 174.990 0.008 0.000 1.275 79 C CA 1.060 60.098 59.018 0.033 0.000 1.727 79 C CB -1.311 26.444 27.740 0.025 0.000 2.010 79 C HN 0.731 nan 8.230 nan 0.000 0.486 80 R N 0.521 120.971 120.500 -0.083 0.000 2.083 80 R HA -0.174 4.167 4.340 0.002 0.000 0.237 80 R C 2.099 178.433 176.300 0.057 0.000 1.137 80 R CA 1.683 57.688 56.100 -0.158 0.000 0.951 80 R CB -0.497 29.483 30.300 -0.533 0.000 0.851 80 R HN 0.445 nan 8.270 nan 0.000 0.434 81 L N 1.485 122.866 121.223 0.263 0.000 2.056 81 L HA -0.122 4.219 4.340 0.002 0.000 0.207 81 L C 2.275 179.331 176.870 0.310 0.000 1.078 81 L CA 1.889 57.032 54.840 0.505 0.000 0.749 81 L CB -0.497 41.928 42.059 0.610 0.000 0.901 81 L HN 0.120 nan 8.230 nan 0.000 0.433 82 K N -0.770 119.757 120.400 0.211 0.000 2.209 82 K HA -0.248 4.073 4.320 0.002 0.000 0.204 82 K C 2.303 178.972 176.600 0.116 0.000 1.048 82 K CA 1.195 57.573 56.287 0.153 0.000 0.940 82 K CB -0.021 32.547 32.500 0.115 0.000 0.729 82 K HN 0.150 nan 8.250 nan 0.000 0.451 83 R N 0.452 121.010 120.500 0.097 0.000 2.115 83 R HA -0.044 4.298 4.340 0.002 0.000 0.230 83 R C 1.983 178.318 176.300 0.058 0.000 1.111 83 R CA 1.641 57.776 56.100 0.058 0.000 0.976 83 R CB -0.769 29.545 30.300 0.023 0.000 0.870 83 R HN 0.266 nan 8.270 nan 0.000 0.445 84 C N -1.106 118.257 119.300 0.104 0.000 2.440 84 C HA 0.035 4.497 4.460 0.002 0.000 0.278 84 C C 2.553 177.540 174.990 -0.006 0.000 1.295 84 C CA 0.538 59.571 59.018 0.026 0.000 1.738 84 C CB -0.678 27.105 27.740 0.072 0.000 1.987 84 C HN 0.300 nan 8.230 nan 0.000 0.492 85 V N 1.449 121.429 119.914 0.110 0.000 2.358 85 V HA -0.169 3.953 4.120 0.002 0.000 0.246 85 V C 2.066 178.196 176.094 0.061 0.000 1.047 85 V CA 2.129 64.495 62.300 0.109 0.000 1.035 85 V CB -0.645 31.276 31.823 0.163 0.000 0.658 85 V HN 0.497 nan 8.190 nan 0.000 0.452 86 D N 0.575 121.009 120.400 0.057 0.000 2.178 86 D HA -0.101 4.540 4.640 0.002 0.000 0.202 86 D C 1.857 178.173 176.300 0.027 0.000 0.974 86 D CA 1.553 55.578 54.000 0.040 0.000 0.841 86 D CB -0.187 40.635 40.800 0.037 0.000 0.953 86 D HN 0.652 nan 8.370 nan 0.000 0.478 87 I N -3.192 117.387 120.570 0.016 0.000 3.564 87 I HA 0.286 4.457 4.170 0.002 0.000 0.294 87 I C 1.117 177.248 176.117 0.023 0.000 1.289 87 I CA 0.529 61.836 61.300 0.012 0.000 1.325 87 I CB -0.034 37.964 38.000 -0.004 0.000 1.039 87 I HN -0.010 nan 8.210 nan 0.000 0.474 88 G N 1.401 110.214 108.800 0.022 0.000 2.134 88 G HA2 -0.225 3.737 3.960 0.002 0.000 0.209 88 G HA3 -0.225 3.737 3.960 0.002 0.000 0.209 88 G C 0.083 175.005 174.900 0.038 0.000 0.993 88 G CA -0.036 45.089 45.100 0.041 0.000 0.669 88 G HN 0.393 nan 8.290 nan 0.000 0.519 89 M N 0.680 120.241 119.600 -0.065 0.000 2.248 89 M HA 0.517 4.998 4.480 0.002 0.000 0.337 89 M C 0.761 177.060 176.300 -0.001 0.000 1.121 89 M CA 0.706 55.912 55.300 -0.157 0.000 1.155 89 M CB 0.551 32.675 32.600 -0.793 0.000 1.514 89 M HN 0.083 nan 8.290 nan 0.000 0.452 90 M N 2.733 122.452 119.600 0.198 0.000 2.134 90 M HA 0.229 4.710 4.480 0.002 0.000 0.310 90 M C 0.791 177.284 176.300 0.321 0.000 0.966 90 M CA -0.495 54.912 55.300 0.179 0.000 0.922 90 M CB 1.729 34.260 32.600 -0.114 0.000 1.537 90 M HN 0.691 nan 8.290 nan 0.000 0.424 91 K N 1.446 122.012 120.400 0.277 0.000 2.103 91 K HA -0.180 4.141 4.320 0.002 0.000 0.207 91 K C 0.646 177.274 176.600 0.046 0.000 1.048 91 K CA 1.862 58.190 56.287 0.068 0.000 0.930 91 K CB -0.054 32.404 32.500 -0.070 0.000 0.716 91 K HN 0.485 nan 8.250 nan 0.000 0.444 92 E N 0.677 120.871 120.200 -0.011 0.000 2.187 92 E HA -0.160 4.191 4.350 0.002 0.000 0.199 92 E C 1.382 178.057 176.600 0.125 0.000 1.004 92 E CA 1.319 57.697 56.400 -0.038 0.000 0.813 92 E CB -0.325 29.261 29.700 -0.190 0.000 0.736 92 E HN 0.367 nan 8.360 nan 0.000 0.468 93 F N 0.043 120.127 119.950 0.223 0.000 2.811 93 F HA 0.176 4.704 4.527 0.001 0.000 0.301 93 F C 0.621 176.665 175.800 0.408 0.000 1.151 93 F CA -0.275 57.907 58.000 0.303 0.000 1.412 93 F CB -0.244 38.988 39.000 0.387 0.000 1.113 93 F HN -0.093 nan 8.300 nan 0.000 0.579 94 I N 1.929 122.770 120.570 0.452 0.000 2.352 94 I HA 0.053 4.225 4.170 0.002 0.000 0.290 94 I C 0.300 176.544 176.117 0.211 0.000 1.036 94 I CA -0.368 61.125 61.300 0.323 0.000 1.336 94 I CB 0.442 38.427 38.000 -0.024 0.000 1.407 94 I HN -0.188 nan 8.210 nan 0.000 0.497 95 L N 5.608 126.957 121.223 0.210 0.000 2.492 95 L HA 0.085 4.426 4.340 0.002 0.000 0.280 95 L C 1.085 178.000 176.870 0.075 0.000 1.240 95 L CA -0.014 54.903 54.840 0.128 0.000 0.831 95 L CB 0.004 42.128 42.059 0.107 0.000 1.100 95 L HN 0.660 nan 8.230 nan 0.000 0.505 96 T N -3.241 111.344 114.554 0.051 0.000 2.862 96 T HA 0.161 4.512 4.350 0.002 0.000 0.276 96 T C 0.677 175.390 174.700 0.020 0.000 0.974 96 T CA -0.816 61.297 62.100 0.022 0.000 0.966 96 T CB 1.336 70.214 68.868 0.016 0.000 1.072 96 T HN 0.520 nan 8.240 nan 0.000 0.538 97 D N 0.596 121.000 120.400 0.007 0.000 2.117 97 D HA -0.072 4.569 4.640 0.002 0.000 0.198 97 D C 1.932 178.238 176.300 0.011 0.000 0.982 97 D CA 1.322 55.326 54.000 0.007 0.000 0.828 97 D CB -0.255 40.544 40.800 -0.002 0.000 0.967 97 D HN 0.719 nan 8.370 nan 0.000 0.464 98 E N 1.262 121.468 120.200 0.009 0.000 2.085 98 E HA -0.169 4.182 4.350 0.002 0.000 0.194 98 E C 2.035 178.645 176.600 0.016 0.000 0.994 98 E CA 1.004 57.410 56.400 0.010 0.000 0.801 98 E CB -0.229 29.476 29.700 0.009 0.000 0.743 98 E HN 0.450 nan 8.360 nan 0.000 0.453 99 E N 0.251 120.464 120.200 0.023 0.000 2.077 99 E HA -0.151 4.200 4.350 0.002 0.000 0.193 99 E C 2.166 178.785 176.600 0.031 0.000 0.989 99 E CA 1.375 57.793 56.400 0.030 0.000 0.800 99 E CB -0.065 29.660 29.700 0.043 0.000 0.746 99 E HN 0.109 nan 8.360 nan 0.000 0.452 100 V N 1.263 121.196 119.914 0.031 0.000 2.261 100 V HA -0.278 3.844 4.120 0.002 0.000 0.246 100 V C 2.459 178.567 176.094 0.023 0.000 1.047 100 V CA 1.958 64.277 62.300 0.031 0.000 1.015 100 V CB -0.640 31.202 31.823 0.031 0.000 0.642 100 V HN 0.171 nan 8.190 nan 0.000 0.446 101 Q N 0.456 120.267 119.800 0.018 0.000 2.077 101 Q HA -0.215 4.127 4.340 0.002 0.000 0.206 101 Q C 2.301 178.309 176.000 0.014 0.000 0.989 101 Q CA 1.795 57.607 55.803 0.014 0.000 0.853 101 Q CB -0.350 28.394 28.738 0.010 0.000 0.907 101 Q HN 0.356 nan 8.270 nan 0.000 0.418 102 R N 0.335 120.844 120.500 0.015 0.000 2.120 102 R HA -0.067 4.274 4.340 0.002 0.000 0.234 102 R C 2.093 178.402 176.300 0.015 0.000 1.123 102 R CA 1.248 57.356 56.100 0.014 0.000 0.975 102 R CB -0.496 29.813 30.300 0.015 0.000 0.866 102 R HN 0.372 nan 8.270 nan 0.000 0.446 103 K N 0.674 121.085 120.400 0.018 0.000 1.973 103 K HA -0.094 4.227 4.320 0.002 0.000 0.210 103 K C 2.101 178.710 176.600 0.015 0.000 1.045 103 K CA 1.204 57.502 56.287 0.018 0.000 0.937 103 K CB -0.043 32.471 32.500 0.023 0.000 0.721 103 K HN 0.007 nan 8.250 nan 0.000 0.438 104 R N 0.861 121.370 120.500 0.015 0.000 2.153 104 R HA -0.167 4.174 4.340 0.002 0.000 0.252 104 R C 1.252 177.558 176.300 0.010 0.000 1.158 104 R CA 1.683 57.791 56.100 0.013 0.000 0.975 104 R CB -0.180 30.128 30.300 0.013 0.000 0.871 104 R HN 0.333 nan 8.270 nan 0.000 0.450 105 E N -0.593 119.613 120.200 0.010 0.000 2.322 105 E HA -0.036 4.316 4.350 0.002 0.000 0.195 105 E C 0.713 177.318 176.600 0.008 0.000 1.198 105 E CA 0.167 56.572 56.400 0.008 0.000 1.132 105 E CB 0.342 30.047 29.700 0.008 0.000 1.213 105 E HN 0.246 nan 8.360 nan 0.000 0.450 106 M N -1.274 118.331 119.600 0.008 0.000 1.899 106 M HA 0.060 4.541 4.480 0.002 0.000 0.358 106 M C 0.714 177.018 176.300 0.007 0.000 0.844 106 M CA 0.134 55.438 55.300 0.008 0.000 1.164 106 M CB 0.536 33.141 32.600 0.009 0.000 2.268 106 M HN 0.127 nan 8.290 nan 0.000 0.789 107 I N 0.827 121.402 120.570 0.008 0.000 3.428 107 I HA 0.027 4.198 4.170 0.002 0.000 0.286 107 I C 1.487 177.608 176.117 0.007 0.000 1.287 107 I CA 1.170 62.474 61.300 0.008 0.000 1.396 107 I CB -0.426 37.580 38.000 0.010 0.000 1.062 107 I HN 0.265 nan 8.210 nan 0.000 0.471 108 L N -0.155 121.072 121.223 0.006 0.000 3.386 108 L HA 0.184 4.525 4.340 0.002 0.000 0.307 108 L C 1.752 178.625 176.870 0.005 0.000 1.235 108 L CA 0.107 54.950 54.840 0.006 0.000 1.056 108 L CB -0.013 42.049 42.059 0.006 0.000 1.453 108 L HN 0.030 nan 8.230 nan 0.000 0.615 109 K N 0.314 120.717 120.400 0.005 0.000 2.374 109 K HA 0.460 4.781 4.320 0.002 0.000 0.202 109 K C 1.761 178.363 176.600 0.004 0.000 1.040 109 K CA 0.760 57.050 56.287 0.005 0.000 1.085 109 K CB -0.007 32.496 32.500 0.005 0.000 0.873 109 K HN 0.292 nan 8.250 nan 0.000 0.539 110 R N -0.027 120.475 120.500 0.004 0.000 2.310 110 R HA 0.330 4.671 4.340 0.002 0.000 0.199 110 R C 2.265 178.567 176.300 0.003 0.000 0.891 110 R CA 1.066 57.168 56.100 0.004 0.000 1.060 110 R CB -0.733 29.570 30.300 0.004 0.000 1.188 110 R HN 0.536 nan 8.270 nan 0.000 0.607 111 K N 0.963 121.365 120.400 0.004 0.000 2.504 111 K HA 0.460 4.782 4.320 0.002 0.000 0.199 111 K C 1.064 177.666 176.600 0.003 0.000 1.028 111 K CA 1.071 57.360 56.287 0.004 0.000 1.164 111 K CB -0.520 31.983 32.500 0.004 0.000 0.877 111 K HN 0.805 nan 8.250 nan 0.000 0.508 112 E N -1.566 118.636 120.200 0.003 0.000 2.858 112 E HA 0.403 4.754 4.350 0.002 0.000 0.195 112 E C 0.983 177.584 176.600 0.003 0.000 0.952 112 E CA 0.796 57.197 56.400 0.003 0.000 1.294 112 E CB -0.479 29.223 29.700 0.003 0.000 1.048 112 E HN 0.702 nan 8.360 nan 0.000 0.485 113 E N -0.776 119.425 120.200 0.003 0.000 2.508 113 E HA 0.528 4.879 4.350 0.002 0.000 0.217 113 E C 1.045 177.646 176.600 0.002 0.000 0.896 113 E CA 1.047 57.448 56.400 0.002 0.000 1.118 113 E CB 0.279 29.981 29.700 0.002 0.000 1.133 113 E HN 0.925 nan 8.360 nan 0.000 0.526 114 E N 0.000 120.201 120.200 0.002 0.000 2.725 114 E HA 0.000 4.351 4.350 0.002 0.000 0.291 114 E CA 0.000 56.401 56.400 0.002 0.000 0.976 114 E CB 0.000 29.701 29.700 0.002 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440